Chemical ID: 4159184

Cc1ccc(c(c1)C)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4
Chemical ID:
4159184
Name [?]:
N-(2,4-dimethylphenyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-14-8-9-18(15(2)10-14)24-20(26)12-25-13-23-21-17(22(25)27)11-19(28-21)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,26,25,27,24,28,3,4,7,20,12,14,2,6,23,17,5,21,10,16,18,15,9,13,11,19,22/E:(4,5)(6,7)/rA:28nCCCCCCCCNCOCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.6662
Area:614.176
Solvation:-3.68815
Coulombic:-43.8506
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:389.471
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.12
LogP (Chemaxon):3.76

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Descriptor Annotations

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